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Fix segmentation fault in do_dssp
2020-04-27
P
a
ul
B
auer
Fix segmentation fault
in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build python package
f
or d
o
cumentation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix warning for re
t
urn t
y
pe
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
aue
r
Fix
bug in
s
ource verification
o
n Windows
commit
|
commitdiff
|
tree
2020-04-25
P
aul Bauer
Fix copyright
he
a
der
commit
|
commitdiff
|
tree
2020-04-25
Paul B
a
uer
U
s
e branc
h
point also for
f
o
rm
a
t a
n
d copyright c
h
e
c
k
commit
|
commitdiff
|
tree
2020-04-24
Pau
l
Bauer
F
i
x par
a
llel te
s
ting
commit
|
commitdiff
|
tree
2020-04-22
Paul
Bauer
C
o
py o
f
C
I
f
r
o
m master to 2
0
20
commit
|
commitdiff
|
tree
2020-03-22
P
aul Bauer
Fix release bui
l
ds on Gitlab w
i
th re
g
ressiontests
commit
|
commitdiff
|
tree
2020-03-22
Paul
B
auer
Add D
o
cumentation build to script
commit
|
commitdiff
|
tree
2020-03-20
Pau
l
Bauer
Add
s
cript
t
o generate
CI Docker
fi
l
es
commit
|
commitdiff
|
tree
2020-03-19
Paul B
a
ue
r
Add re
q
u
i
r
ed Infrastruct
u
re f
o
r Gitlab merg
e
s
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fi
x
image mixup f
o
r GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Ad
d
clang-
t
idy script
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Prepare fo
r
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bau
e
r
Vers
i
on 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
A
lways hash files
w
hen buil
d
in
g
from relea
s
e
tar
b
all
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l Bau
e
r
Add
Cud
a
b
u
ild to g
i
tlab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Reve
r
t "Rem
o
ve f
r
ozen atoms from VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove
f
rozen atoms from VCM groups
commit
|
commitdiff
|
tree
2020-02-28
Paul
B
auer
M
erge br
a
nch release-2019 int
o
releas
e
-2020
commit
|
commitdiff
|
tree
2020-02-28
P
au
l
Bauer
Define all CPU NB k
e
rnels
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l Ba
u
er
V
e
rsion 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul
B
a
u
er
Avoid integer
ove
r
flow in dis
p
e
r
s
ion c
o
rrection
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
R
e
vert "Ex
p
o
s
e vsi
t
e counting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang-6 im
a
ge template
commit
|
commitdiff
|
tree
2020-01-29
Pau
l
Bauer
Workaround for Gitlab
a
rchi
v
e size
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use
u
tf-
8
f
o
r pyth
o
n file
reading
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
F
i
x doc
u
me
n
t
a
tion
e
r
r
or wit
h
doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Pa
u
l Bauer
Actually f
i
x Git
l
ab doc buil
d
commit
|
commitdiff
|
tree
2020-01-17
P
aul Ba
u
er
Fix bad
l
ink in deve
l
oper docs
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
Fix ni
g
h
tly bu
i
ld failur
e
on Gitlab
commit
|
commitdiff
|
tree
2020-01-13
P
aul Bau
e
r
R
eve
r
t
"Exclude build-system f
i
les
f
r
o
m
CP
a
ck"
commit
|
commitdiff
|
tree
2020-01-01
P
a
u
l
B
au
e
r
P
repare for
2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
er
G
R
OMAC
S
2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul
Bauer
Re
v
ert
"
GROMACS
2
020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
G
RO
M
A
CS 2020 rele
a
se
commit
|
commitdiff
|
tree
2019-12-30
Pa
u
l Bauer
F
ix
b
uild error with
wrong name f
r
o
m
cached cmake fi
l
e
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
Bauer
C
h
ange releng to gi
v
e informati
o
n about
G
i
tlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend information f
o
r GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Excl
u
de b
u
ild-system files from CPa
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove me
m
bed
from featu
r
es
commit
|
commitdiff
|
tree
2019-12-28
P
aul
B
auer
Depreca
t
e sup
p
ort fo
r
Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
A
d
d
copyright check an
d
improve
c
ach
e
usag
e
commit
|
commitdiff
|
tree
2019-12-27
Paul Bau
e
r
Merge
o
ri
g
in/release
-
2019 into re
l
ease-20
2
0
commit
|
commitdiff
|
tree
2019-12-23
P
a
u
l
Ba
u
er
Add files for Gitla
b
CI
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Prepare
f
o
r GROMACS 201
9
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
G
ROMACS version 20
1
9
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Revert "
F
ix that
t
est
s
intended for m
u
ltiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wrong header in release n
o
tes
commit
|
commitdiff
|
tree
2019-12-20
Paul Baue
r
GROMACS 2020
releas
e
ca
n
didate
commit
|
commitdiff
|
tree
2019-12-19
P
a
ul Bau
e
r
Fix regressiontests failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
A
dd abi
l
ity to set
OM
P
and tMPI
t
hr
e
ad
f
or ctest
commit
|
commitdiff
|
tree
2019-12-18
Pa
u
l Bau
e
r
Ignore build host for
C
I
b
ui
l
ds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Test parall
e
l mpi only with
o
p
e
nmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct depende
n
cy for doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Fix
compiler warning
about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Pau
l
Bauer
Fix form
a
tting error
commit
|
commitdiff
|
tree
2019-12-16
Pau
l
Bauer
F
i
x torsion angle calculation
commit
|
commitdiff
|
tree
2019-12-13
Pau
l
B
au
e
r
C
h
eck for using correc
t
hwloc headers and run
t
im
e
commit
|
commitdiff
|
tree
2019-12-03
Paul
B
auer
Third beta release
o
f GROMACS
2
020
commit
|
commitdiff
|
tree
2019-12-03
Pa
u
l Bauer
Revert
"Enabl
e
GPU updat
e
with DD
w
h
en
G
PU comm
f
eatures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul B
a
uer
F
ix nightly build by
c
o
r
rect
l
y defining seve
r
al
commit
|
commitdiff
|
tree
2019-12-02
P
a
ul Bauer
Set
update
t
o run o
n
GPU b
y
default if p
o
ssible
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
U
s
e DO
I
for
citing i
n
reference manual sec
t
ion
commit
|
commitdiff
|
tree
2019-11-29
Pau
l
Bauer
Fix unalig
n
ed access wit
h
AVX512
commit
|
commitdiff
|
tree
2019-11-29
Pa
u
l Bauer
Fix b
u
ild error witho
u
t threa
d
or regul
a
r mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul Bau
e
r
Check for
using corr
e
ct
hw
l
oc headers and runt
i
me
commit
|
commitdiff
|
tree
2019-11-28
Pau
l
B
aue
r
F
ix po
s
tsubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bau
e
r
Fix unused varia
b
l
e
w
a
r
ning i
n
ewald code
commit
|
commitdiff
|
tree
2019-11-20
Pau
l
B
a
u
e
r
Me
r
ge '
o
ri
g
in/release-2019' into
releas
e
-2020
commit
|
commitdiff
|
tree
2019-11-14
P
a
ul Bauer
F
i
x f
o
rmattin
g
e
r
r
o
r
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build
to run clang
-
format
u
p
date on
Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicat
e
w
h
ic
h
vers
i
ons are
n
o
longer supported
commit
|
commitdiff
|
tree
2019-11-07
Pa
u
l
B
a
uer
Apply clang-format to source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul B
a
ue
r
Add build f
o
r
clang-fo
r
mat
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l
B
auer
Spli
t
up source cod
e
formatting
s
crip
t
s
commit
|
commitdiff
|
tree
2019-11-01
Pau
l
Bauer
Second b
e
t
a
relea
s
e o
f
GROMACS
202
0
commit
|
commitdiff
|
tree
2019-11-01
Paul Baue
r
P
repare
for
2
02
0
beta 2
commit
|
commitdiff
|
tree
2019-11-01
P
aul Bauer
Add validat
i
on of tarb
a
ll builds
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Use t
y
pe of explicit
s
ize in inmemoryse
r
i
a
lizer
commit
|
commitdiff
|
tree
2019-10-29
P
a
ul Bauer
Merge "Me
r
ge
b
ranch 'rel
e
ase-20
1
9'
into master"
commit
|
commitdiff
|
tree
2019-10-29
Paul
Bau
e
r
M
e
rge branc
h
'releas
e
-2019'
into
m
a
s
ter
commit
|
commitdiff
|
tree
2019-10-18
Paul
Bauer
Use clang
-
tid
y
-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Baue
r
Fix bug in preprocessi
n
g
commit
|
commitdiff
|
tree
2019-10-11
Paul Baue
r
A
d
d
h
elp
e
r to reu
s
e
ge
n
erated
T
P
R fi
l
e
s
in
t
e
sti
n
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basi
c
population of si
m
ula
t
ion worklo
a
d
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix failures
in clang-8
n
i
ghtly b
u
ild
commit
|
commitdiff
|
tree
2019-10-02
P
a
ul Bauer
Pr
e
p
a
re
f
or 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Pau
l
Bauer
GROMACS version 201
9
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain
ID handling in make_n
d
x
commit
|
commitdiff
|
tree
2019-09-26
Pau
l
B
au
e
r
Revert "
R
e
m
o
ve update flag again"
commit
|
commitdiff
|
tree
2019-09-25
P
a
u
l
Bauer
GR
O
M
ACS 2020 first
b
et
a
release
commit
|
commitdiff
|
tree
2019-09-24
Pa
u
l Bauer
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
Pa
u
l Bauer
Merge branch
releas
e
-2019
i
n
t
o master
commit
|
commitdiff
|
tree
2019-09-24
Paul B
a
uer
Read in TPR char buffer
as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
A
d
d
relea
s
e notes for
modular simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issu
e
s
when PME
r
a
nk req
u
est
becomes
negative
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Ch
a
n
ge MPI
setup to c
o
mmunica
t
e TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
P
a
ul Bauer
Remove
u
pdate flag
a
g
ai
n
commit
|
commitdiff
|
tree
next